2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile

C53H28F6N4O4S2 — CID 147091334

IUPAC2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile
SMILESCC1(c2c3c(c(-c4ccccc4C(F)(F)F)c4c2-c2ccc(S(=O)(=O)c5ccccc5)cc2C4=C(C#N)C#N)-c2ccc(S(=O)(=O)c4ccccc4)cc2C3=C(C#N)C#N)C=CC=CC1C(F)(F)F
InChIInChI=1S/C53H28F6N4O4S2/c1-51(23-11-10-18-42(51)53(57,58)59)50-47-37-22-20-35(69(66,67)33-14-6-3-7-15-33)25-40(37)43(30(26-60)27-61)48(47)46(38-16-8-9-17-41(38)52(54,55)56)45-36-21-19-34(68(64,65)32-12-4-2-5-13-32)24-39(36)44(49(45)50)31(28-62)29-63/h2-25,42H,1H3
InChIKeyBIWHZIQBOCYUTM-UHFFFAOYSA-N
MW962.95 g/mol
LogP12.26
Rot. Bonds6

About 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile

2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 147091334) has the molecular formula C53H28F6N4O4S2 and a molecular weight of 962.95 g/mol. Its IUPAC name is 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile
PubChem CID147091334
Molecular FormulaC53H28F6N4O4S2
Molecular Weight962.95 g/mol
Exact Mass962.15
IUPAC Name2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile
SMILESCC1(c2c3c(c(-c4ccccc4C(F)(F)F)c4c2-c2ccc(S(=O)(=O)c5ccccc5)cc2C4=C(C#N)C#N)-c2ccc(S(=O)(=O)c4ccccc4)cc2C3=C(C#N)C#N)C=CC=CC1C(F)(F)F
InChIInChI=1S/C53H28F6N4O4S2/c1-51(23-11-10-18-42(51)53(57,58)59)50-47-37-22-20-35(69(66,67)33-14-6-3-7-15-33)25-40(37)43(30(26-60)27-61)48(47)46(38-16-8-9-17-41(38)52(54,55)56)45-36-21-19-34(68(64,65)32-12-4-2-5-13-32)24-39(36)44(49(45)50)31(28-62)29-63/h2-25,42H,1H3
InChIKeyBIWHZIQBOCYUTM-UHFFFAOYSA-N
XLogP12.26
TPSA163.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.95
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane
CID 153343086
4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
CID 121234890
2-[3,9-bis(benzenesulfonyl)-5-oxo-5-phenylfluoreno[2,3-b]phosphindol-7-ylidene]propanedinitrile
CID 139501927
2-[8-[2-[2,4-bis(trifluoromethyl)phenyl]phenyl]-2-(dicyanomethylidene)-4-[2-(trifluoromethyl)phenyl]-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 174035017
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
(2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile
CID 155766692
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118996851
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852
2-[3-methyl-5-[2-phenyl-6-(trifluoromethyl)phenyl]sulfonylphenyl]acetonitrile
CID 141218201
(E)-2-(benzenesulfonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674825
9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile (CID 147091334) is 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile is CC1(c2c3c(c(-c4ccccc4C(F)(F)F)c4c2-c2ccc(S(=O)(=O)c5ccccc5)cc2C4=C(C#N)C#N)-c2ccc(S(=O)(=O)c4ccccc4)cc2C3=C(C#N)C#N)C=CC=CC1C(F)(F)F.
What is the InChIKey of 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is BIWHZIQBOCYUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28F6N4O4S2/c1-51(23-11-10-18-42(51)53(57,58)59)50-47-37-22-20-35(69(66,67)33-14-6-3-7-15-33)25-40(37)43(30(26-60)27-61)48(47)46(38-16-8-9-17-41(38)52(54,55)56)45-36-21-19-34(68(64,65)32-12-4-2-5-13-32)24-39(36)44(49(45)50)31(28-62)29-63/h2-25,42H,1H3.
What are the key properties of 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 962.95 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,8-bis(benzenesulfonyl)-6-(dicyanomethylidene)-5-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-11-[2-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 147091334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).